1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide

C24H15F6N5O2 — CID 176517805

About 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide

1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide (PubChem CID 176517805) has the molecular formula C24H15F6N5O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide
• PubChem CID: 176517805
• Molecular Formula: C24H15F6N5O2
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.11
• IUPAC Name: 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide
• SMILES: O=C=C1NCc2ccc(N3C=CC(C(=O)Nc4ccnc(C(F)(F)F)c4)N3C(F)(F)F)c3cccc1c23
• InChI: InChI=1S/C24H15F6N5O2/c25-23(26,27)20-10-14(6-8-31-20)33-22(37)19-7-9-34(35(19)24(28,29)30)18-5-4-13-11-32-17(12-36)15-2-1-3-16(18)21(13)15/h1-10,19,32H,11H2,(H,31,33,37)
• InChIKey: JTDYILKOEPFKIE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide?

The IUPAC name of 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide (CID 176517805) is 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide.

What is the SMILES notation for 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide?

The canonical SMILES for 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide is O=C=C1NCc2ccc(N3C=CC(C(=O)Nc4ccnc(C(F)(F)F)c4)N3C(F)(F)F)c3cccc1c23.

What is the InChIKey of 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide?

The InChIKey is JTDYILKOEPFKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6N5O2/c25-23(26,27)20-10-14(6-8-31-20)33-22(37)19-7-9-34(35(19)24(28,29)30)18-5-4-13-11-32-17(12-36)15-2-1-3-16(18)21(13)15/h1-10,19,32H,11H2,(H,31,33,37).

What are the key properties of 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide?

1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide has a molecular weight of 519.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(oxomethylidene)-2,3-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-3H-pyrazole-3-carboxamide is sourced from PubChem (CID 176517805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).